FMO DATABASE

FMODB ID: 17R3Z

Calculation Name: 5CVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q86993

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1169161.346358
FMO2-HF: Nuclear repulsion	1115827.19127
FMO2-HF: Total energy	-53334.155088
FMO2-MP2: Total energy	-53488.704366

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)

Summations of interaction energy for fragment #1(A:17:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.107	2.348	-0.016	-0.556	-0.669	0.001

Interaction energy analysis for fragmet #1(A:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	19	ALA	0	-0.004	-0.005	3.865	0.135	1.376	-0.016	-0.556	-0.669	0.001
4	A	20	THR	0	-0.007	0.005	6.002	0.228	0.228	0.000	0.000	0.000	0.000
5	A	21	SER	0	-0.020	-0.008	9.202	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	22	LEU	0	-0.007	-0.023	12.396	0.052	0.052	0.000	0.000	0.000	0.000
7	A	23	VAL	0	0.010	0.004	15.649	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	24	TYR	0	-0.001	0.002	19.042	0.009	0.009	0.000	0.000	0.000	0.000
9	A	25	ASP	-1	-0.745	-0.870	22.691	0.000	0.000	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.101	-0.058	25.053	0.000	0.000	0.000	0.000	0.000	0.000
11	A	27	CYS	0	0.039	0.046	28.742	0.000	0.000	0.000	0.000	0.000	0.000
12	A	28	TYR	0	-0.026	-0.030	31.762	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	29	VAL	0	-0.013	-0.005	35.202	0.003	0.003	0.000	0.000	0.000	0.000
14	A	30	THR	0	0.014	0.022	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	31	LEU	0	-0.024	-0.024	38.786	0.002	0.002	0.000	0.000	0.000	0.000
16	A	32	THR	0	0.034	0.001	42.432	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.886	-0.931	44.927	0.013	0.013	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.812	0.901	46.586	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.012	0.013	43.283	0.002	0.002	0.000	0.000	0.000	0.000
20	A	36	THR	0	-0.003	-0.008	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	37	THR	0	-0.032	-0.008	36.057	0.001	0.001	0.000	0.000	0.000	0.000
22	A	38	SER	0	0.007	-0.007	33.368	0.000	0.000	0.000	0.000	0.000	0.000
23	A	39	PHE	0	-0.045	-0.019	30.051	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	40	GLN	0	0.047	0.000	28.733	0.001	0.001	0.000	0.000	0.000	0.000
25	A	41	ARG	1	0.806	0.905	19.872	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	42	GLN	0	0.015	-0.009	25.862	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	43	SER	0	-0.047	-0.023	28.183	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	44	PHE	0	-0.033	-0.015	24.877	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	45	PRO	0	0.021	0.007	25.250	0.008	0.008	0.000	0.000	0.000	0.000
30	A	46	THR	0	0.004	-0.003	20.002	0.002	0.002	0.000	0.000	0.000	0.000
31	A	47	LEU	0	-0.004	-0.017	19.863	0.011	0.011	0.000	0.000	0.000	0.000
32	A	48	LYS	1	0.903	0.976	21.849	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	49	GLY	0	-0.012	0.003	23.510	0.009	0.009	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.097	-0.020	17.724	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	51	GLY	0	-0.021	-0.005	18.073	0.015	0.015	0.000	0.000	0.000	0.000
36	A	52	ASP	-1	-0.816	-0.901	17.078	0.303	0.303	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.919	0.959	11.258	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	54	ALA	0	0.014	0.015	13.505	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.014	-0.006	14.378	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	56	GLN	0	-0.019	-0.035	16.286	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	57	VAL	0	0.028	0.022	17.973	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	58	VAL	0	-0.073	-0.035	17.766	0.002	0.002	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.000	-0.023	20.599	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	60	PHE	0	0.049	0.037	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	61	THR	0	-0.068	-0.033	27.179	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	62	ILE	0	0.019	0.011	29.842	0.001	0.001	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.016	-0.004	33.244	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.015	-0.002	36.137	0.003	0.003	0.000	0.000	0.000	0.000
49	A	65	VAL	0	-0.012	0.018	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	66	SER	0	-0.010	-0.053	43.161	0.002	0.002	0.000	0.000	0.000	0.000
51	A	67	ALA	0	-0.001	-0.010	46.270	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	68	ALA	0	0.002	-0.006	49.590	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.009	0.023	49.235	0.000	0.000	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.020	0.007	45.385	0.001	0.001	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.036	-0.018	44.361	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	72	TYR	0	0.057	0.017	36.594	0.001	0.001	0.000	0.000	0.000	0.000
57	A	73	ASN	0	0.016	0.002	37.892	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	74	ALA	0	0.018	0.028	33.236	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	ARG	1	0.952	0.970	33.087	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	76	LEU	0	-0.034	-0.016	25.327	0.000	0.000	0.000	0.000	0.000	0.000
61	A	77	TYR	0	0.021	0.013	28.391	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	78	ASN	0	0.025	0.010	24.243	0.004	0.004	0.000	0.000	0.000	0.000
63	A	79	PRO	0	-0.061	-0.041	21.692	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	80	GLY	0	0.043	0.022	24.771	0.004	0.004	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.921	-0.934	27.757	0.077	0.077	0.000	0.000	0.000	0.000
66	A	82	THR	0	-0.027	-0.033	30.203	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.971	-1.008	33.039	0.036	0.036	0.000	0.000	0.000	0.000
68	A	84	SER	0	-0.042	-0.003	31.504	0.003	0.003	0.000	0.000	0.000	0.000
69	A	85	VAL	0	0.028	0.022	27.561	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	HIS	0	-0.034	-0.028	28.751	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.033	0.006	31.366	0.001	0.001	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.048	-0.019	33.169	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	89	GLY	0	-0.003	0.022	35.113	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.013	-0.014	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	91	GLN	0	-0.039	-0.012	38.039	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	92	LEU	0	-0.007	-0.014	41.442	0.001	0.001	0.000	0.000	0.000	0.000
77	A	93	MET	0	-0.053	-0.002	41.379	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	GLY	0	0.050	0.028	44.663	0.001	0.001	0.000	0.000	0.000	0.000
79	A	95	THR	0	0.013	0.006	45.809	0.000	0.000	0.000	0.000	0.000	0.000
80	A	96	VAL	0	-0.023	-0.019	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	97	PRO	0	-0.009	0.005	39.606	0.001	0.001	0.000	0.000	0.000	0.000
82	A	98	ARG	1	0.962	0.983	39.476	0.006	0.006	0.000	0.000	0.000	0.000
83	A	99	THR	0	-0.017	-0.022	33.095	0.003	0.003	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.018	0.016	33.765	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.941	0.966	27.160	0.036	0.036	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.001	0.016	29.179	0.000	0.000	0.000	0.000	0.000	0.000
87	A	103	THR	0	-0.025	-0.033	24.161	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	104	PRO	0	-0.025	0.025	22.768	0.000	0.000	0.000	0.000	0.000	0.000
89	A	105	ARG	1	0.980	0.976	23.878	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.004	-0.017	21.248	0.006	0.006	0.000	0.000	0.000	0.000
91	A	107	GLY	0	0.025	0.016	22.935	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	108	GLN	0	-0.027	-0.003	24.595	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	109	ASN	0	0.007	0.000	20.460	0.006	0.006	0.000	0.000	0.000	0.000
94	A	110	ASN	0	0.023	0.043	19.826	0.009	0.009	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.036	-0.031	12.258	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	PHE	0	0.030	0.033	17.983	0.007	0.007	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.023	-0.001	16.850	0.019	0.019	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.062	0.023	16.356	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	115	ASN	0	0.027	0.022	17.252	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.067	-0.035	20.532	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	117	GLU	-1	-0.888	-0.943	22.635	0.101	0.101	0.000	0.000	0.000	0.000
102	A	118	GLU	-1	-0.833	-0.956	25.726	0.075	0.075	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.002	0.003	27.343	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.883	-0.935	25.325	0.097	0.097	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.016	-0.014	28.093	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	122	ILE	0	-0.036	0.001	24.113	0.003	0.003	0.000	0.000	0.000	0.000
107	A	123	LEU	0	-0.018	-0.020	27.449	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	124	ALA	0	0.022	0.024	30.182	0.000	0.000	0.000	0.000	0.000	0.000
109	A	125	ILE	0	-0.041	-0.026	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	126	ASP	-1	-0.809	-0.894	36.648	0.025	0.025	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.021	0.012	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	128	LEU	0	-0.026	-0.015	42.534	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	VAL	0	0.001	-0.007	46.082	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.012	-0.003	49.705	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	THR	0	0.001	0.013	51.911	0.000	0.000	0.000	0.000	0.000	0.000
116	A	132	LYS	1	0.987	0.969	54.428	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	133	GLY	0	-0.001	-0.005	54.233	0.000	0.000	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.018	0.028	53.592	0.000	0.000	0.000	0.000	0.000	0.000
119	A	135	ASN	0	0.031	0.005	51.751	0.002	0.002	0.000	0.000	0.000	0.000
120	A	136	ALA	0	0.006	-0.009	47.444	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	137	PRO	0	-0.032	0.013	48.965	0.000	0.000	0.000	0.000	0.000	0.000
122	A	138	SER	0	0.037	0.015	48.084	0.001	0.001	0.000	0.000	0.000	0.000
123	A	139	ASN	0	-0.004	0.002	43.405	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	THR	0	-0.001	0.002	39.311	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	VAL	0	0.013	0.006	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	142	ILE	0	0.003	0.001	32.711	0.002	0.002	0.000	0.000	0.000	0.000
127	A	143	VAL	0	0.002	0.002	29.665	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	144	THR	0	-0.006	-0.012	26.103	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.008	0.006	25.007	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	CYS	0	-0.052	-0.009	20.566	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.057	0.014	18.813	0.011	0.011	0.000	0.000	0.000	0.000
132	A	148	ARG	1	0.929	0.980	12.683	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.015	0.003	13.135	0.029	0.029	0.000	0.000	0.000	0.000
134	A	150	ALA	0	-0.006	0.008	9.634	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	151	PRO	0	-0.005	-0.022	5.859	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	152	SER	0	-0.002	-0.014	8.965	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	GLU	-1	-0.952	-0.954	11.074	0.611	0.611	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.061	-0.041	12.587	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	155	GLN	0	0.062	0.034	14.951	0.041	0.041	0.000	0.000	0.000	0.000
140	A	156	SER	0	-0.015	0.001	17.494	0.013	0.013	0.000	0.000	0.000	0.000
141	A	157	SER	0	-0.028	-0.012	18.510	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ALA)